[(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate

C38H40O6 — CID 166678332

IUPAC[(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCc1cccc(/C=C/C(=O)OCCCC/C=C/c2cccc(/C=C/C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C38H40O6/c1-2-36(39)42-27-11-9-15-32-19-13-20-33(29-32)22-24-37(40)43-26-10-4-3-6-14-31-18-12-21-34(28-31)23-25-38(41)44-30-35-16-7-5-8-17-35/h2,5-8,12-14,16-25,28-29H,1,3-4,9-11,15,26-27,30H2/b14-6+,24-22+,25-23+
InChIKeyWJPMQJNKMQBPSU-OPUVAPLFSA-N
MW592.73 g/mol
LogP7.94
Rot. Bonds18

About [(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate

[(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate (PubChem CID 166678332) has the molecular formula C38H40O6 and a molecular weight of 592.73 g/mol. Its IUPAC name is [(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate
PubChem CID166678332
Molecular FormulaC38H40O6
Molecular Weight592.73 g/mol
Exact Mass592.28
IUPAC Name[(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCc1cccc(/C=C/C(=O)OCCCC/C=C/c2cccc(/C=C/C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C38H40O6/c1-2-36(39)42-27-11-9-15-32-19-13-20-33(29-32)22-24-37(40)43-26-10-4-3-6-14-31-18-12-21-34(28-31)23-25-38(41)44-30-35-16-7-5-8-17-35/h2,5-8,12-14,16-25,28-29H,1,3-4,9-11,15,26-27,30H2/b14-6+,24-22+,25-23+
InChIKeyWJPMQJNKMQBPSU-OPUVAPLFSA-N
XLogP7.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate with MolForge

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Related Compounds

[(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate
CID 138663179
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate
CID 118933483
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143
benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate
CID 70274050
benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate
CID 69026130
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
2-[3-(5-phenylpent-1-enyl)phenyl]ethanol
CID 54163257
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980

Frequently Asked Questions

What is the IUPAC name of [(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate?
The IUPAC name of [(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate (CID 166678332) is [(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate?
The canonical SMILES for [(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate is C=CC(=O)OCCCCc1cccc(/C=C/C(=O)OCCCC/C=C/c2cccc(/C=C/C(=O)OCc3ccccc3)c2)c1.
What is the InChIKey of [(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate?
The InChIKey is WJPMQJNKMQBPSU-OPUVAPLFSA-N. The full InChI is InChI=1S/C38H40O6/c1-2-36(39)42-27-11-9-15-32-19-13-20-33(29-32)22-24-37(40)43-26-10-4-3-6-14-31-18-12-21-34(28-31)23-25-38(41)44-30-35-16-7-5-8-17-35/h2,5-8,12-14,16-25,28-29H,1,3-4,9-11,15,26-27,30H2/b14-6+,24-22+,25-23+.
What are the key properties of [(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate?
[(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate has a molecular weight of 592.73 g/mol, XLogP of 7.94, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate is sourced from PubChem (CID 166678332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).